N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide

C27H32N10O2 — CID 135355772

IUPACN-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide
SMILESCC(C)n1cc(C(=O)NC2CCN(C3COC3)Cc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)nn1
InChIInChI=1S/C27H32N10O2/c1-17(2)37-14-25(33-34-37)26(38)31-24-7-9-36(21-15-39-16-21)12-19-10-18(4-5-22(19)24)23-6-8-28-27(32-23)30-20-11-29-35(3)13-20/h4-6,8,10-11,13-14,17,21,24H,7,9,12,15-16H2,1-3H3,(H,31,38)(H,28,30,32)
InChIKeyFSTFTBCEGGMLIJ-UHFFFAOYSA-N
MW528.62 g/mol
LogP2.87
Rot. Bonds7

About N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide

N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide (PubChem CID 135355772) has the molecular formula C27H32N10O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide
PubChem CID135355772
Molecular FormulaC27H32N10O2
Molecular Weight528.62 g/mol
Exact Mass528.27
IUPAC NameN-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide
SMILESCC(C)n1cc(C(=O)NC2CCN(C3COC3)Cc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)nn1
InChIInChI=1S/C27H32N10O2/c1-17(2)37-14-25(33-34-37)26(38)31-24-7-9-36(21-15-39-16-21)12-19-10-18(4-5-22(19)24)23-6-8-28-27(32-23)30-20-11-29-35(3)13-20/h4-6,8,10-11,13-14,17,21,24H,7,9,12,15-16H2,1-3H3,(H,31,38)(H,28,30,32)
InChIKeyFSTFTBCEGGMLIJ-UHFFFAOYSA-N
XLogP2.87
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide?
The IUPAC name of N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide (CID 135355772) is N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide is CC(C)n1cc(C(=O)NC2CCN(C3COC3)Cc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)nn1.
What is the InChIKey of N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide?
The InChIKey is FSTFTBCEGGMLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O2/c1-17(2)37-14-25(33-34-37)26(38)31-24-7-9-36(21-15-39-16-21)12-19-10-18(4-5-22(19)24)23-6-8-28-27(32-23)30-20-11-29-35(3)13-20/h4-6,8,10-11,13-14,17,21,24H,7,9,12,15-16H2,1-3H3,(H,31,38)(H,28,30,32).
What are the key properties of N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide?
N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide has a molecular weight of 528.62 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 135355772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).